N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide

C26H33ClN4O3 — CID 2932493

IUPACN-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H33ClN4O3/c1-26(2,3)21-8-6-20(7-9-21)25(34)31-16-14-30(15-17-31)13-12-28-23(32)24(33)29-18-19-4-10-22(27)11-5-19/h4-11H,12-18H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyZSMDWSCUKJKCDK-UHFFFAOYSA-N
MW485.03 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide

N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide (PubChem CID 2932493) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide
PubChem CID2932493
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC NameN-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H33ClN4O3/c1-26(2,3)21-8-6-20(7-9-21)25(34)31-16-14-30(15-17-31)13-12-28-23(32)24(33)29-18-19-4-10-22(27)11-5-19/h4-11H,12-18H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyZSMDWSCUKJKCDK-UHFFFAOYSA-N
XLogP2.83
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The IUPAC name of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide (CID 2932493) is N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide.
What is the SMILES notation for N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The canonical SMILES for N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide is CC(C)(C)c1ccc(C(=O)N2CCN(CCNC(=O)C(=O)NCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The InChIKey is ZSMDWSCUKJKCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-26(2,3)21-8-6-20(7-9-21)25(34)31-16-14-30(15-17-31)13-12-28-23(32)24(33)29-18-19-4-10-22(27)11-5-19/h4-11H,12-18H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide?
N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide has a molecular weight of 485.03 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N'-[(4-chlorophenyl)methyl]oxamide is sourced from PubChem (CID 2932493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).